Ab initio investigations of the binary complexes Rg-IBr (Rg = He, Ne, Ar, Kr, Xe)

Intermolecular interactions, equilibrium parameters, intermolecular vibrational states and spectroscopic constants for the Rg-IBr (Rg = He, Ne, Ar, Kr, Xe) van der Waals complexes are studied theoretically. The equilibrium geometries of global minima for the complex family are characterized by the collinear Rg-I-Br configurations. The local minima of anti-linear Rg-Br-I and nearly T-shaped structures are also located on the potential energy...